ethyl 5-(2,4-difluorophenyl)oxazole-2-carboxylate
- Iupac Name：(2S)-2-aminopentanedioic acid
- CAS No.: 56-86-0
- Molecular Weight：147.12926
- Modify Date.: 2022-03-28 12:20
1. Names and Identifiers
- 1.1 Name
- ethyl 5-(2,4-difluorophenyl)oxazole-2-carboxylate
- 1.2 Synonyms
2-Oxazolecarboxylic acid, 5-(2,4-difluorophenyl)-, ethyl ester
- 1.3 CAS No.
- 56-86-0
- 1.4 CID
- 33032
- 1.5 Molecular Formula
- C5H8Br2ClN (isomer)
- 1.6 Inchi
- InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
- 1.7 InChkey
- WHUUTDBJXJRKMK-VKHMYHEASA-N
- 1.8 Canonical Smiles
- C(CC(=O)O)C(C(=O)O)N
- 1.9 Isomers Smiles
- C(CC(=O)O)[C@@H](C(=O)O)N
2. Properties
- 3.1 Melting point
- 205℃
- 3.1 Boiling point
- 480.0±45.0 °C at 760 mmHg (Predicted)
- 3.1 Refractive index
- 1.508
- 3.1 Vapour pressure
- 1.70e-08 mmHg
- 3.1 Precise Quality
- 147.05300
- 3.1 PSA
- 100.62000
- 3.1 logP
- -0.03660
- 3.1 pKa
- -2.18±0.10(Predicted)
3. Safety and Handling
- 4.1 Risk Statements
- 36/37/38
- 4.1 Safety Statements
- S24/25
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 WGK Germany
- 2
- 4.1 RTECS
- LZ9700000
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 147.12926g/mol
- Molecular Formula: C5H8Br2ClN
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 147.05315777
- Monoisotopic Mass: 147.05315777
- Complexity: 145
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 101
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
-
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8. Realated Product Infomation
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